CID 704088

81518-26-5

Structural Information

Molecular Formula
C14H11N3OS
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=C3O
InChI
InChI=1S/C14H11N3OS/c18-12-9-5-4-8-11(12)13-15-16-14(19)17(13)10-6-2-1-3-7-10/h1-9,18H,(H,16,19)
InChIKey
OPECQRMMGCXRAG-UHFFFAOYSA-N
Compound name
3-(2-hydroxyphenyl)-4-phenyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

269.0623 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.06958 158.7
[M+Na]+ 292.05152 169.8
[M-H]- 268.05502 163.4
[M+NH4]+ 287.09612 172.4
[M+K]+ 308.02546 162.0
[M+H-H2O]+ 252.05956 150.6
[M+HCOO]- 314.06050 174.0
[M+CH3COO]- 328.07615 170.3
[M+Na-2H]- 290.03697 160.4
[M]+ 269.06175 158.3
[M]- 269.06285 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe